#------------------------------------------------------------------------------ #$Date: 2021-04-14 11:52:55 +0300 (Wed, 14 Apr 2021) $ #$Revision: 264134 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/17/1561737.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1561737 _cell_angle_alpha 90.000 _cell_angle_beta 100.192 _cell_angle_gamma 90.000 _cell_length_a 8.7807 _cell_length_b 12.3539 _cell_length_c 16.9414 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file B6.fcf _cod_data_source_block B6 _shelx_title ' b6_a.res in P2/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 355.87 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 40994.54 41982.21 283.36 o 4 0 0 2345.50 2429.90 25.11 o 6 0 0 1462.26 1419.13 25.69 o 8 0 0 7340.19 7397.68 167.10 o 10 0 0 523.66 511.44 50.96 o 1 1 0 4448.85 4523.22 21.66 o 2 1 0 1726.41 1827.34 12.48 o 3 1 0 12823.62 12969.00 62.17 o 4 1 0 418.11 461.79 8.05 o 5 1 0 9250.43 9263.50 56.97 o 6 1 0 881.65 864.70 14.70 o 7 1 0 1164.47 1136.21 16.17 o 8 1 0 2164.05 2144.97 33.06 o 9 1 0 48.47 44.31 13.06 o 10 1 0 16.53 -4.65 10.94 o 0 2 0 2828.85 2884.54 21.20 o 1 2 0 804.73 845.03 7.39 o 2 2 0 1479.02 1354.04 11.28 o 3 2 0 10819.24 10912.00 55.75 o 4 2 0 236.06 263.36 6.33 o 5 2 0 4901.17 4926.80 33.86 o 6 2 0 1047.25 1041.64 16.64 o 7 2 0 156.98 143.33 10.27 o 8 2 0 3443.32 3533.45 43.63 o 9 2 0 25.96 16.26 10.15 o 10 2 0 610.48 659.24 33.34 o 0 3 0 33030.70 32891.86 314.66 o 1 3 0 740.42 779.24 8.28 o 2 3 0 1762.57 1707.38 13.47 o 3 3 0 1511.12 1462.41 13.16 o 4 3 0 408.50 457.02 9.82 o 5 3 0 2079.22 1937.28 22.25 o 6 3 0 754.31 728.33 15.32 o 7 3 0 817.39 815.45 18.18 o 8 3 0 3641.74 3812.41 46.54 o 9 3 0 66.25 49.46 12.25 o 10 3 0 575.73 630.52 28.18 o 0 4 0 265.14 365.60 8.84 o 1 4 0 2311.25 2350.86 16.78 o 2 4 0 10.66 14.65 2.68 o 3 4 0 7305.33 7255.13 43.74 o 4 4 0 20.72 24.44 3.89 o 5 4 0 7617.86 7648.10 52.83 o 6 4 0 847.05 834.98 18.59 o 7 4 0 606.96 587.45 18.77 o 8 4 0 496.19 528.38 22.14 o 9 4 0 252.33 231.17 24.16 o 0 5 0 16498.88 16230.48 102.71 o 1 5 0 8.00 10.33 2.66 o 2 5 0 1492.31 1411.41 13.91 o 3 5 0 4581.25 4860.45 36.17 o 4 5 0 41.47 31.86 4.68 o 5 5 0 1701.61 1779.56 23.89 o 6 5 0 1383.35 1360.45 23.80 o 7 5 0 98.07 72.66 10.53 o 8 5 0 2497.99 2693.15 49.04 o 9 5 0 0.23 -15.45 10.30 o 0 6 0 4.75 -2.05 4.20 o 1 6 0 2470.58 2421.81 21.64 o 2 6 0 71.61 55.83 5.02 o 3 6 0 7784.65 7485.12 51.06 o 4 6 0 179.55 182.69 9.95 o 5 6 0 3733.59 3705.28 35.67 o 6 6 0 23.92 13.87 7.71 o 7 6 0 1499.13 1502.35 32.27 o 8 6 0 23.66 2.42 11.92 o 9 6 0 2.64 -16.82 11.59 o 0 7 0 21273.07 20689.95 175.10 o 1 7 0 47.34 33.28 5.04 o 2 7 0 11457.99 11630.71 74.91 o 3 7 0 470.88 511.13 14.50 o 4 7 0 362.12 343.45 13.06 o 5 7 0 522.59 536.96 18.58 o 6 7 0 1350.90 1328.69 29.72 o 7 7 0 68.67 50.19 10.99 o 8 7 0 1223.10 1288.27 41.86 o 9 7 0 0.02 -16.58 11.05 o 0 8 0 4774.69 4593.27 64.76 o 1 8 0 2505.74 2488.56 28.85 o 2 8 0 3766.66 3812.35 40.25 o 3 8 0 5013.73 5071.04 51.48 o 4 8 0 16.87 10.17 7.38 o 5 8 0 3028.02 3010.75 41.48 o 6 8 0 525.31 531.36 22.38 o 7 8 0 634.16 664.52 25.79 o 8 8 0 283.90 267.51 22.52 o 0 9 0 14044.93 13365.00 141.22 o 1 9 0 627.86 705.77 17.39 o 2 9 0 3226.42 3189.35 40.12 o 3 9 0 3710.63 3707.16 44.84 o 4 9 0 46.89 34.48 8.60 o 5 9 0 2923.19 2939.91 45.27 o 6 9 0 429.15 445.78 21.72 o 7 9 0 478.02 409.59 29.85 o 8 9 0 671.72 757.04 36.95 o 0 10 0 163.16 211.98 22.74 o 1 10 0 157.72 128.17 11.12 o 2 10 0 2911.91 2891.59 39.97 o 3 10 0 110.41 76.56 11.78 o 4 10 0 70.28 52.77 10.54 o 5 10 0 361.81 333.85 19.24 o 6 10 0 1606.92 1666.65 40.83 o 7 10 0 135.59 131.15 21.61 o 0 11 0 607.99 575.47 43.07 o 1 11 0 635.96 664.19 25.58 o 2 11 0 1011.47 1068.66 30.23 o 3 11 0 2350.65 2402.20 44.65 o 4 11 0 18.68 -2.25 8.58 o 5 11 0 1771.45 1804.65 39.96 o 6 11 0 1.25 -3.91 10.71 o 0 12 0 5629.80 5537.23 93.38 o 1 12 0 143.50 115.59 14.55 o 2 12 0 1263.54 1282.57 34.90 o 3 12 0 136.22 146.03 17.56 o 4 12 0 127.54 94.28 13.43 o 5 12 0 61.54 70.51 13.72 o 0 13 0 41.04 107.57 19.04 o 1 13 0 639.90 640.69 35.21 o 2 13 0 253.50 221.22 19.82 o 3 13 0 2259.76 2339.04 47.83 o 4 13 0 18.41 4.98 10.73 o 0 14 0 3309.63 3409.99 79.34 o 1 14 0 7.64 -17.82 15.99 o 2 14 0 945.36 1002.31 37.15 o 3 14 0 191.61 169.32 16.49 o -9 0 1 903.04 959.07 45.69 o -7 0 1 56.94 49.64 9.96 o -5 0 1 3075.91 3069.18 35.90 o -3 0 1 18362.25 19035.93 118.87 o -1 0 1 33289.39 30143.58 785.90 o 3 0 1 12261.51 12501.55 89.14 o 5 0 1 9144.08 9352.02 84.15 o 7 0 1 591.88 575.45 21.40 o 9 0 1 201.48 181.10 23.21 o -10 1 1 269.16 243.23 22.41 o -9 1 1 355.19 370.89 28.86 o -8 1 1 2614.80 2642.25 36.99 o -7 1 1 46.97 26.59 6.71 o -6 1 1 1987.92 1976.46 21.29 o -5 1 1 64.04 54.38 4.67 o -4 1 1 3777.18 3730.00 23.03 o -3 1 1 5204.18 5339.74 30.34 o -2 1 1 3828.18 3868.49 22.41 o -1 1 1 471.00 471.53 4.69 o 0 1 1 33160.28 18895.06 1327.08 o 1 1 1 964.80 971.33 7.31 o 2 1 1 11839.81 11656.54 80.30 o 3 1 1 3927.97 4346.67 25.95 o 4 1 1 8410.60 8464.07 46.43 o 5 1 1 171.51 135.58 7.43 o 6 1 1 99.28 98.27 6.61 o 7 1 1 7.97 2.78 6.19 o 8 1 1 799.66 846.90 27.14 o 9 1 1 4.82 -3.67 10.52 o 10 1 1 659.07 699.74 30.88 o -10 2 1 9.52 -6.14 11.93 o -9 2 1 119.29 106.60 14.34 o -8 2 1 422.53 394.81 17.72 o -7 2 1 59.11 41.60 7.42 o -6 2 1 636.36 594.87 14.36 o -5 2 1 4559.76 4507.67 37.92 o -4 2 1 681.55 589.01 9.43 o -3 2 1 13938.38 13613.50 80.10 o -2 2 1 2068.29 2133.39 14.71 o -1 2 1 3656.52 3623.51 19.58 o 0 2 1 4950.52 5259.16 24.76 o 1 2 1 3115.47 3142.05 18.11 o 2 2 1 551.04 513.94 6.84 o 3 2 1 6686.00 6519.15 35.32 o 4 2 1 2079.07 2005.70 16.65 o 5 2 1 6659.00 6624.02 44.40 o 6 2 1 19.59 17.96 4.80 o 7 2 1 3380.61 3465.50 30.17 o 8 2 1 395.55 348.57 25.91 o 9 2 1 324.57 275.08 18.80 o 10 2 1 64.49 55.51 15.06 o -10 3 1 428.64 399.14 43.04 o -9 3 1 220.37 196.39 17.15 o -8 3 1 2636.56 2688.62 38.59 o -7 3 1 28.57 26.37 6.95 o -6 3 1 2236.00 2224.85 27.70 o -5 3 1 1461.38 1371.66 18.68 o -4 3 1 5842.08 6295.36 44.61 o -3 3 1 6234.20 6115.23 34.68 o -2 3 1 1835.31 1841.27 13.99 o -1 3 1 2038.91 2145.86 15.17 o 0 3 1 5995.21 6072.84 33.31 o 1 3 1 894.55 923.53 8.83 o 2 3 1 5686.92 5730.48 31.69 o 3 3 1 433.13 388.65 7.10 o 4 3 1 6949.54 7390.69 42.83 o 5 3 1 3883.24 3947.66 31.79 o 6 3 1 614.85 611.44 13.21 o 7 3 1 1284.93 1298.38 21.93 o 8 3 1 731.09 738.02 27.17 o 9 3 1 94.26 78.32 13.06 o -9 4 1 60.17 67.04 12.86 o -8 4 1 3720.11 3888.93 48.18 o -7 4 1 0.23 -6.63 7.38 o -6 4 1 3946.88 3895.69 37.70 o -5 4 1 3100.39 3083.04 33.44 o -4 4 1 8548.23 8938.28 56.85 o -3 4 1 7109.56 7411.65 40.88 o -2 4 1 2083.09 2003.09 16.34 o -1 4 1 197.68 247.83 6.01 o 0 4 1 12339.74 12500.18 56.28 o 1 4 1 9.18 5.67 2.37 o 2 4 1 5862.04 5540.02 31.80 o 3 4 1 4935.38 5234.31 32.19 o 4 4 1 8303.31 8652.76 54.75 o 5 4 1 3156.63 3178.51 31.31 o 6 4 1 589.80 589.92 14.38 o 7 4 1 582.41 554.83 17.69 o 8 4 1 1898.95 1975.51 40.75 o 9 4 1 26.78 34.85 11.74 o -9 5 1 149.81 158.29 16.79 o -8 5 1 28.48 22.89 11.06 o -7 5 1 372.45 311.68 21.28 o -6 5 1 1349.53 1416.24 25.08 o -5 5 1 6988.93 7081.93 58.84 o -4 5 1 1390.05 1422.19 19.40 o -3 5 1 12443.19 12430.97 76.09 o -2 5 1 1547.43 1686.86 15.54 o -1 5 1 4007.25 3748.06 23.82 o 0 5 1 1.34 5.15 2.22 o 1 5 1 138.95 169.44 5.41 o 2 5 1 2201.87 2250.59 17.94 o 3 5 1 12723.66 12891.49 77.01 o 4 5 1 981.78 992.56 15.01 o 5 5 1 7529.46 7332.27 56.35 o 6 5 1 116.82 96.11 8.16 o 7 5 1 2220.29 2296.20 37.32 o 8 5 1 146.43 113.09 14.24 o 9 5 1 134.53 137.34 15.81 o -9 6 1 5.89 -4.82 11.16 o -8 6 1 1583.98 1719.58 40.78 o -7 6 1 568.17 486.62 21.97 o -6 6 1 2724.64 2856.31 42.16 o -5 6 1 126.11 110.51 9.62 o -4 6 1 1633.24 1651.11 22.98 o -3 6 1 13.53 3.73 4.18 o -2 6 1 1932.97 1896.65 21.43 o -1 6 1 120.81 124.96 5.40 o 0 6 1 13272.96 13220.66 64.92 o 1 6 1 1856.74 1978.50 20.71 o 2 6 1 20925.98 21190.42 116.02 o 3 6 1 266.25 328.95 10.37 o 4 6 1 4216.97 4254.02 37.37 o 5 6 1 69.32 54.62 6.59 o 6 6 1 0.46 -8.62 6.36 o 7 6 1 0.01 -3.96 8.28 o 8 6 1 425.22 396.61 24.24 o 9 6 1 41.66 6.38 12.72 o -9 7 1 295.39 247.81 24.22 o -8 7 1 104.87 97.48 16.13 o -7 7 1 13.07 -7.22 8.43 o -6 7 1 591.82 629.93 23.26 o -5 7 1 2190.38 2151.19 33.09 o -4 7 1 395.99 426.40 16.23 o -3 7 1 10981.09 10938.82 82.47 o -2 7 1 24.95 18.07 4.81 o -1 7 1 5594.94 5477.74 44.67 o 0 7 1 351.46 293.54 11.26 o 1 7 1 1166.31 1208.35 18.39 o 2 7 1 1240.84 1269.83 18.37 o 3 7 1 5064.71 5113.54 42.35 o 4 7 1 473.46 479.97 14.09 o 5 7 1 5034.45 5168.25 45.83 o 6 7 1 56.05 27.85 8.84 o 7 7 1 1794.89 1831.04 36.08 o 8 7 1 218.76 183.40 18.69 o -8 8 1 1163.06 1223.54 41.68 o -7 8 1 13.96 -3.37 10.23 o -6 8 1 1836.56 1859.66 36.45 o -5 8 1 955.36 949.59 24.94 o -4 8 1 1110.66 1066.38 25.33 o -3 8 1 1514.58 1585.28 27.99 o -2 8 1 1882.10 1906.46 29.55 o -1 8 1 703.19 678.73 16.44 o 0 8 1 7334.69 7195.30 60.63 o 1 8 1 36.10 38.14 5.97 o 2 8 1 8618.15 8481.99 67.96 o 3 8 1 2110.09 2070.13 29.32 o 4 8 1 2005.73 1941.54 33.54 o 5 8 1 1245.94 1276.70 25.67 o 6 8 1 261.88 215.57 15.27 o 7 8 1 394.15 375.02 39.51 o 8 8 1 178.14 139.74 18.23 o -8 9 1 780.44 866.13 43.13 o -7 9 1 114.41 90.44 13.35 o -6 9 1 2029.09 2039.42 39.25 o -5 9 1 675.11 696.27 24.53 o -4 9 1 870.17 846.31 25.99 o -3 9 1 5316.69 5349.56 60.72 o -2 9 1 947.35 942.14 24.55 o -1 9 1 4290.01 4280.62 45.36 o 0 9 1 2153.29 2209.83 33.34 o 1 9 1 1574.05 1582.31 25.37 o 2 9 1 3832.91 3887.64 42.37 o 3 9 1 1322.09 1301.44 25.81 o 4 9 1 892.78 902.36 27.21 o 5 9 1 2370.89 2439.18 38.92 o 6 9 1 15.45 6.72 8.87 o 7 9 1 730.42 741.34 34.41 o 8 9 1 235.69 206.35 20.91 o -7 10 1 34.99 15.32 13.14 o -6 10 1 595.92 612.81 27.33 o -5 10 1 1401.88 1453.99 36.98 o -4 10 1 157.70 142.79 12.85 o -3 10 1 5172.50 5191.62 64.52 o -2 10 1 25.43 18.17 9.59 o -1 10 1 1405.78 1422.69 29.97 o 0 10 1 120.36 118.14 11.50 o 1 10 1 427.09 403.72 15.85 o 2 10 1 823.84 836.89 22.71 o 3 10 1 261.72 207.66 13.21 o 4 10 1 300.91 287.47 20.81 o 5 10 1 1781.19 1838.84 36.08 o 6 10 1 39.59 28.67 11.68 o 7 10 1 1373.91 1529.09 52.02 o -6 11 1 2481.03 2723.77 50.47 o -5 11 1 28.72 13.59 10.70 o -4 11 1 571.21 543.88 23.19 o -3 11 1 763.43 753.39 25.79 o -2 11 1 107.84 97.82 12.86 o -1 11 1 2.93 5.87 9.34 o 0 11 1 3174.01 3154.58 44.81 o 1 11 1 2.99 -2.16 7.93 o 2 11 1 7547.13 7719.03 80.32 o 3 11 1 272.91 240.05 19.38 o 4 11 1 1281.11 1287.08 33.81 o 5 11 1 525.01 529.32 24.96 o 6 11 1 22.72 12.25 11.49 o -5 12 1 586.60 594.04 26.65 o -4 12 1 4.25 -0.43 9.34 o -3 12 1 4488.08 4720.39 61.68 o -2 12 1 272.55 229.21 19.94 o -1 12 1 3604.10 3680.56 55.68 o 0 12 1 107.44 147.46 13.70 o 1 12 1 148.58 120.24 13.53 o 2 12 1 301.20 255.56 18.70 o 3 12 1 640.22 634.85 25.56 o 4 12 1 15.45 6.41 10.73 o 5 12 1 3545.97 3828.42 60.36 o -4 13 1 172.94 144.35 18.75 o -3 13 1 532.13 480.62 24.66 o -2 13 1 484.21 492.79 27.12 o -1 13 1 502.28 549.94 29.31 o 0 13 1 3575.45 3606.97 54.60 o 1 13 1 47.33 22.60 15.30 o 2 13 1 3462.43 3561.52 57.44 o 3 13 1 0.26 0.11 12.10 o 4 13 1 388.98 423.96 24.58 o -3 14 1 1629.54 1714.66 42.40 o -2 14 1 29.44 0.10 12.96 o -1 14 1 1194.14 1195.93 40.07 o 0 14 1 506.26 448.23 50.40 o 1 14 1 0.25 -13.23 13.62 o 2 14 1 1269.20 1361.75 42.37 o -10 0 2 36.59 -4.89 14.68 o -8 0 2 510.45 469.31 38.63 o -6 0 2 2349.17 2310.86 37.37 o -4 0 2 9742.57 9872.87 70.06 o -2 0 2 7498.87 7863.05 53.67 o 0 0 2 10430.03 9776.00 372.35 o 2 0 2 126645.86 134295.42 2810.35 o 4 0 2 21174.91 21312.54 147.63 o 6 0 2 172.65 157.04 11.10 o 8 0 2 341.25 279.71 39.68 o 10 0 2 394.81 375.33 42.36 o -10 1 2 18.34 -1.90 10.66 o -9 1 2 2293.13 2469.54 55.36 o -8 1 2 40.96 24.84 8.61 o -7 1 2 554.61 567.03 14.90 o -6 1 2 551.13 586.59 13.96 o -5 1 2 3712.97 3790.64 31.92 o -4 1 2 537.53 565.42 9.72 o -3 1 2 8822.51 8957.97 45.86 o -2 1 2 4592.14 4875.52 26.11 o -1 1 2 45782.21 44506.05 496.01 o 0 1 2 1664.39 1780.58 9.68 o 1 1 2 7500.66 7838.88 47.69 o 2 1 2 22859.35 24882.72 158.66 o 3 1 2 2226.46 2285.84 20.83 o 4 1 2 17.50 7.73 3.55 o 5 1 2 3440.42 3416.98 28.58 o 6 1 2 1.25 1.99 4.62 o 7 1 2 7824.80 7949.27 54.95 o 8 1 2 62.43 51.90 10.80 o 9 1 2 1225.86 1290.85 37.91 o 10 1 2 71.61 47.78 12.65 o -10 2 2 31.39 7.89 14.07 o -9 2 2 1154.92 1255.98 34.74 o -8 2 2 434.44 396.31 16.99 o -7 2 2 81.64 68.69 8.32 o -6 2 2 6535.71 6733.03 50.77 o -5 2 2 773.13 801.53 14.14 o -4 2 2 9734.47 9904.52 51.08 o -3 2 2 7171.44 7313.67 39.37 o -2 2 2 5362.33 5392.99 28.99 o -1 2 2 41755.80 41319.77 459.88 o 0 2 2 454.07 417.94 5.41 o 1 2 2 5.62 7.42 1.77 o 2 2 2 4742.14 4414.72 25.80 o 3 2 2 79.09 72.71 3.55 o 4 2 2 9226.33 9121.73 47.17 o 5 2 2 1876.74 1782.81 19.25 o 6 2 2 703.74 702.51 13.37 o 7 2 2 3579.80 3629.39 33.85 o 8 2 2 615.92 606.73 24.42 o 9 2 2 355.02 319.98 21.16 o -10 3 2 1.86 -14.92 10.94 o -9 3 2 593.20 632.35 26.83 o -8 3 2 151.78 140.30 12.38 o -7 3 2 1134.48 1082.56 21.27 o -6 3 2 2804.73 2744.44 30.88 o -5 3 2 870.44 891.32 15.36 o -4 3 2 9375.32 9931.26 61.88 o -3 3 2 825.44 750.31 9.80 o -2 3 2 1430.95 1442.32 12.90 o -1 3 2 6753.00 6625.10 33.82 o 0 3 2 295.66 368.35 5.97 o 1 3 2 11911.96 12176.59 57.95 o 2 3 2 2579.22 2519.19 17.57 o 3 3 2 263.76 280.17 6.60 o 4 3 2 6747.49 6978.71 39.97 o 5 3 2 428.56 409.14 10.67 o 6 3 2 167.76 154.16 7.94 o 7 3 2 1922.53 1873.97 25.12 o 8 3 2 143.46 122.49 13.10 o 9 3 2 455.63 417.97 24.08 o -10 4 2 64.79 33.64 16.98 o -9 4 2 633.21 660.12 29.01 o -8 4 2 789.34 826.08 23.72 o -7 4 2 686.45 721.67 19.17 o -6 4 2 3100.13 3100.46 33.27 o -5 4 2 122.51 111.33 8.30 o -4 4 2 2953.47 2796.47 25.95 o -3 4 2 14546.95 15081.73 72.64 o -2 4 2 184.24 181.92 5.84 o -1 4 2 29224.01 28919.22 131.95 o 0 4 2 500.29 500.93 7.54 o 1 4 2 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